ZINC 12

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ZINC Item

Suppliers, Protomers, & Similar Substances

1378403

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1,2,3-Thiadiazole-4-carboxamide, N-[2-(cyclohexylamino)-2-oxoethyl]-N-(2-methoxyphenyl)- (9CI) 1,2,3-Thiadiazole-4-carboxamide,…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.43	7.74	-13.54	1	7	0	84	374.466	6	↓ MOL2 SDF SMILES Flexibase

1378407

Analogs

39981691

Draw Identity 99% 90% 80% 70%

Popular Name: 1,2,3-Thiadiazole-4-carboxamide, N-[2-(cyclohexylamino)-2-oxoethyl]-N-(3-methoxyphenyl)- (9CI) 1,2,3-Thiadiazole-4-carboxamide,…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.45	-1.42	-15.93	1	7	0	84	374.466	6	↓ MOL2 SDF SMILES Flexibase

1378414

Analogs

4890219

Draw Identity 99% 90% 80% 70%

Popular Name: 1,2,3-Thiadiazole-4-carboxamide, N-[2-(cyclohexylamino)-2-oxoethyl]-N-[3-(trifluoromethyl)phenyl]- (9CI) 1,2,3-Thiadiazole-4-carboxamide,…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.29	0.74	-14.62	1	6	0	75	412.437	6	↓ MOL2 SDF SMILES Flexibase

1378418

Analogs

4964747
6252295

Draw Identity 99% 90% 80% 70%

Popular Name: 1,2,3-Thiadiazole-4-carboxamide, N-(3-chlorophenyl)-N-[2-(cyclohexylamino)-2-oxoethyl]- (9CI) 1,2,3-Thiadiazole-4-carboxamide,…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.07	7.18	-11.8	1	6	0	75	378.885	5	↓ MOL2 SDF SMILES Flexibase

4889866

Analogs

4890138
4890141
4964716
4964762
15935351

Draw Identity 99% 90% 80% 70%

Popular Name: 1,2,3-Thiadiazole-4-carboxamide, N-[2-(cyclohexylamino)-2-oxoethyl]-N-(4-fluorophenyl)- (9CI) 1,2,3-Thiadiazole-4-carboxamide,…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.58	-0.58	-13.66	1	6	0	75	362.43	5	↓ MOL2 SDF SMILES Flexibase

4890039

Analogs

4890088
4890106
6252295
15935672

Draw Identity 99% 90% 80% 70%

Popular Name: 1,2,3-Thiadiazole-4-carboxamide, N-[2-(cyclohexylamino)-2-oxoethyl]-N-(2-methylphenyl)- (9CI) 1,2,3-Thiadiazole-4-carboxamide,…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.82	8.02	-13.68	1	6	0	75	358.467	5	↓ MOL2 SDF SMILES Flexibase

4890065

Analogs

4890088
4890131
6252295
33930167

Draw Identity 99% 90% 80% 70%

Popular Name: 1,2,3-Thiadiazole-4-carboxamide, N-[2-(cyclohexylamino)-2-oxoethyl]-N-(3-methylphenyl)- (9CI) 1,2,3-Thiadiazole-4-carboxamide,…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.84	7.67	-13.5	1	6	0	75	358.467	5	↓ MOL2 SDF SMILES Flexibase

4890088

Analogs

4890115
4890117
4890131
4890135
12472155

Draw Identity 99% 90% 80% 70%

Popular Name: 1,2,3-Thiadiazole-4-carboxamide, N-[2-(cyclohexylamino)-2-oxoethyl]-N-(4-methylphenyl)- (9CI) 1,2,3-Thiadiazole-4-carboxamide,…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.87	-1.11	-13.24	1	6	0	75	358.467	5	↓ MOL2 SDF SMILES Flexibase

4890106

Analogs

4890110
4964797
15935672
15935699
35313964

Draw Identity 99% 90% 80% 70%

Popular Name: 1,2,3-Thiadiazole-4-carboxamide, N-[2-(cyclohexylamino)-2-oxoethyl]-N-(2,4-dimethylphenyl)- (9CI) 1,2,3-Thiadiazole-4-carboxamide,…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.24	0.18	-13.23	1	6	0	75	372.494	5	↓ MOL2 SDF SMILES Flexibase

4890117

Analogs

6252295
33930167
4890087
4890088

Draw Identity 99% 90% 80% 70%

Popular Name: 1,2,3-Thiadiazole-4-carboxamide, N-[2-(cyclohexylamino)-2-oxoethyl]-N-(3,4-dimethylphenyl)- (9CI) 1,2,3-Thiadiazole-4-carboxamide,…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.24	-0.41	-14.12	1	6	0	75	372.494	5	↓ MOL2 SDF SMILES Flexibase

4890131

Analogs

6252295
33930167
4890065

Draw Identity 99% 90% 80% 70%

Popular Name: 1,2,3-Thiadiazole-4-carboxamide, N-[2-(cyclohexylamino)-2-oxoethyl]-N-(3,5-dimethylphenyl)- (9CI) 1,2,3-Thiadiazole-4-carboxamide,…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.24	8.32	-13.64	1	6	0	75	372.494	5	↓ MOL2 SDF SMILES Flexibase

4890141

Analogs

4964744
4889866
4889997

Draw Identity 99% 90% 80% 70%

Popular Name: 1,2,3-Thiadiazole-4-carboxamide, N-[2-(cyclohexylamino)-2-oxoethyl]-N-(3-fluorophenyl)- (9CI) 1,2,3-Thiadiazole-4-carboxamide,…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.56	-0.57	-12.61	1	6	0	75	362.43	5	↓ MOL2 SDF SMILES Flexibase

15935351

Analogs

4964764
4889866
4889997

Draw Identity 99% 90% 80% 70%

Popular Name: N-(3-chloro-4-fluoro-phenyl)-N-[2-(cyclohexylamino)-2-oxo-ethyl]thiadiazole-4-carboxamide N-(3-chloro-4-fluoro-phenyl)-N-[…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.19	7.23	-11.67	1	6	0	75	396.875	5	↓ MOL2 SDF SMILES Flexibase

15935453

Analogs

4964720
4964724
4889866

Draw Identity 99% 90% 80% 70%

Popular Name: N-[2-(cyclohexylamino)-2-oxo-ethyl]-N-(2-fluorophenyl)thiadiazole-4-carboxamide N-[2-(cyclohexylamino)-2-oxo-eth…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.53	7.13	-16.29	1	6	0	75	362.43	5	↓ MOL2 SDF SMILES Flexibase

15935672

Analogs

4890039
4890088

Draw Identity 99% 90% 80% 70%

Popular Name: N-[2-(cyclohexylamino)-2-oxo-ethyl]-N-(2,6-dimethylphenyl)thiadiazole-4-carboxamide N-[2-(cyclohexylamino)-2-oxo-eth…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.22	8.84	-12.27	1	6	0	75	372.494	5	↓ MOL2 SDF SMILES Flexibase

15935699

Analogs

4890106

Draw Identity 99% 90% 80% 70%

Popular Name: N-[2-(cyclohexylamino)-2-oxo-ethyl]-N-(2,5-dimethylphenyl)thiadiazole-4-carboxamide N-[2-(cyclohexylamino)-2-oxo-eth…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.24	8.66	-14.06	1	6	0	75	372.494	5	↓ MOL2 SDF SMILES Flexibase

15935940

Analogs

6252295

Draw Identity 99% 90% 80% 70%

Popular Name: N-(4-bromophenyl)-N-[2-(cyclohexylamino)-2-oxo-ethyl]thiadiazole-4-carboxamide N-(4-bromophenyl)-N-[2-(cyclohex…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.23	7.29	-12.32	1	6	0	75	423.336	5	↓ MOL2 SDF SMILES Flexibase

15936007

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[2-(cyclohexylamino)-2-oxo-ethyl]-N-[2-(trifluoromethyl)phenyl]thiadiazole-4-carboxamide N-[2-(cyclohexylamino)-2-oxo-eth…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.26	8.05	-12.57	1	6	0	75	412.437	6	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 225114
filter.purchasability = annotated
page.format = targets
page.num = 1

Structural Results Found: (before additional filtering)

SQL Query Was

SELECT DISTINCT(ci.sub_id_fk) AS sub_id FROM catalog_item AS ci INNER JOIN catalog AS c ON ci.cat_id_fk=c.cat_id INNER JOIN hasring AS hr ON ci.sub_id_fk=hr.sub_id_fk INNER JOIN rings AS r ON hr.rings_fk=r.rings_id  WHERE r.rings_id = 225114 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=225114&filter.purchasability=annotated

Embed Link to Results

<div id="zinc-link"></div>
<script type="text/javascript" src="//zinc12.docking.org/js/embed.js"></script>
<script type="text/javascript">
    window.zinc.embed('zinc-link', {
        "ring.id": "225114"        

    });
</script>

ZINC 12

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Parameters Provided:

Structural Results Found: (before additional filtering)

SQL Query Was

Permalink

Embed Link to Results